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88736-02-1 | Benzothiazolium, 2-(2-ethoxy-1-propen-1-yl)-3-ethyl-, perchlorate (1:1)
CAS No: 88736-02-1 Catalog No: AG004476 MDL No:
Product Description
Catalog Number:
AG004476
Chemical Name:
Benzothiazolium, 2-(2-ethoxy-1-propen-1-yl)-3-ethyl-, perchlorate (1:1)
CAS Number:
88736-02-1
Molecular Formula:
C14H18ClNO5S
Molecular Weight:
347.8144
IUPAC Name:
2-(2-ethoxyprop-1-enyl)-3-ethyl-1,3-benzothiazol-3-ium;perchlorate
InChI:
InChI=1S/C14H18NOS.ClHO4/c1-4-15-12-8-6-7-9-13(12)17-14(15)10-11(3)16-5-2;2-1(3,4)5/h6-10H,4-5H2,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChI Key:
YKMYCDFFVBFUKZ-UHFFFAOYSA-M
SMILES:
[O-][Cl](=O)(=O)=O.CCOC(=Cc1sc2c([n+]1CC)cccc2)C
Properties
Complexity:
375
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
347.059g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
347.81g/mol
Monoisotopic Mass:
347.059g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
116A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
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